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CHEMBRIDGE-ZINC01827962

 MMsINC code: MMs00698853
Type: Neutral
Formula: C12H19NO3
SMILES:   o1nc(C)c(CCC(OCCCC)=O)c1C
InChI:   InChI=1/C12H19NO3/c1-4-5-8-15-12(14)7-6-11-9(2)13-16-10(11)3/h4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -2.02733  SlogP: 2.56731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447721  Sterimol/B1: 2.23444  Sterimol/B2: 4.04503  Sterimol/B3: 4.6068
  Sterimol/B4: 4.62829  Sterimol/L: 16.0428 
 
 Surface and Volume Properties
  Accessible surface: 490.111  Positive charged surface: 325.19  Negative charged surface: 164.921  Volume: 231
  Hydrophobic surface: 401.938  Hydrophilic surface: 88.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.